2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboxamide

C21H36F4N6O — CID 140544406

IUPAC2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CCC1F
InChIInChI=1S/C21H36F4N6O/c22-17-3-1-13(9-16(17)20(26)32)19-14(10-28-29-19)12-30-5-7-31(8-6-30)18-4-2-15(11-27-18)21(23,24)25/h13-19,27-29H,1-12H2,(H2,26,32)
InChIKeyMAYJYNLIRCRUMB-UHFFFAOYSA-N
MW464.55 g/mol
LogP0.82
Rot. Bonds5

About 2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboxamide

2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboxamide (PubChem CID 140544406) has the molecular formula C21H36F4N6O and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboxamide
PubChem CID140544406
Molecular FormulaC21H36F4N6O
Molecular Weight464.55 g/mol
Exact Mass464.29
IUPAC Name2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CCC1F
InChIInChI=1S/C21H36F4N6O/c22-17-3-1-13(9-16(17)20(26)32)19-14(10-28-29-19)12-30-5-7-31(8-6-30)18-4-2-15(11-27-18)21(23,24)25/h13-19,27-29H,1-12H2,(H2,26,32)
InChIKeyMAYJYNLIRCRUMB-UHFFFAOYSA-N
XLogP0.82
TPSA85.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]methyl]formamide
CID 140544458
6-[4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazin-1-yl]piperidine-3-carboxylic acid
CID 140544404
1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(5-iodopiperidin-2-yl)piperazine
CID 140544462
1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(4-methylcyclohexyl)piperazine
CID 140544450
1-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-(4-methoxycyclohexyl)piperazine
CID 140544453
1-(3,4-dichlorocyclohexyl)-4-[[3-(4-fluorocyclohexyl)pyrazolidin-4-yl]methyl]piperazine
CID 140544443
4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one
CID 168818629
2,2-dimethyl-1-[5-(trifluoromethyl)piperidin-2-yl]propan-1-one
CID 176833678
trans-(1R,2R)-2-(trifluoromethyl)cyclobutane-1-carboxamide
CID 154876152
(4-methylpiperazin-1-yl)-[5-(trifluoromethyl)piperidin-2-yl]methanone
CID 114908583
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidine-4-carboxamide
CID 98109364
4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
CID 168818777

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboxamide (CID 140544406) is 2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboxamide is NC(=O)C1CC(C2NNCC2CN2CCN(C3CCC(C(F)(F)F)CN3)CC2)CCC1F.
What is the InChIKey of 2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboxamide?
The InChIKey is MAYJYNLIRCRUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F4N6O/c22-17-3-1-13(9-16(17)20(26)32)19-14(10-28-29-19)12-30-5-7-31(8-6-30)18-4-2-15(11-27-18)21(23,24)25/h13-19,27-29H,1-12H2,(H2,26,32).
What are the key properties of 2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboxamide?
2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 0.82, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140544406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).